7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one

C29H29N3O4 — CID 160712668

IUPAC7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
SMILESC=CC(=O)N1c2cc(CC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)ccc2OCC1(C)C
InChIInChI=1S/C29H29N3O4/c1-4-26(34)32-22-12-18(6-9-25(22)36-17-28(32,2)3)13-24(33)20-8-7-19-14-23-27(35)30-16-29(10-5-11-29)31(23)21(19)15-20/h4,6-9,12,14-15H,1,5,10-11,13,16-17H2,2-3H3,(H,30,35)
InChIKeyRSBHUXXGKSFTON-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.38
Rot. Bonds4

About 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one

7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one (PubChem CID 160712668) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one.

Molecular Properties

Compound Name7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
PubChem CID160712668
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
SMILESC=CC(=O)N1c2cc(CC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)ccc2OCC1(C)C
InChIInChI=1S/C29H29N3O4/c1-4-26(34)32-22-12-18(6-9-25(22)36-17-28(32,2)3)13-24(33)20-8-7-19-14-23-27(35)30-16-29(10-5-11-29)31(23)21(19)15-20/h4,6-9,12,14-15H,1,5,10-11,13,16-17H2,2-3H3,(H,30,35)
InChIKeyRSBHUXXGKSFTON-UHFFFAOYSA-N
XLogP4.38
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
The IUPAC name of 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one (CID 160712668) is 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one.
What is the SMILES notation for 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
The canonical SMILES for 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one is C=CC(=O)N1c2cc(CC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)ccc2OCC1(C)C.
What is the InChIKey of 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
The InChIKey is RSBHUXXGKSFTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-4-26(34)32-22-12-18(6-9-25(22)36-17-28(32,2)3)13-24(33)20-8-7-19-14-23-27(35)30-16-29(10-5-11-29)31(23)21(19)15-20/h4,6-9,12,14-15H,1,5,10-11,13,16-17H2,2-3H3,(H,30,35).
What are the key properties of 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one has a molecular weight of 483.57 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one is sourced from PubChem (CID 160712668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).